Run MNDO/d geometry optimization for H2S
 &qmmm
    qm_theory    = 'MNDO/d',
    qmcharge     = 0,
    ! SCF settings
    scfconv      = 1.0d-10, ! kcal/mol
    errconv      = 1.d-06,  ! au
    tight_p_conv = 0,
    diag_routine = 1,
    itrmax       = 100,
    ! Geometry optimization settings
    maxcyc       = 100,
    grms_tol     = 0.02,   ! kcal/(mol*A)
    ! Output
    ntpr         = 101,
    verbosity    = 0,
 /
16 S     0.000000     0.000000     0.000000
 1 H     0.000000     0.000000     1.008000
 1 H     0.950000     0.000000    -0.336000

